[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone

C23H22N4O2 — CID 54665562

IUPAC[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@@H]2CO
InChIInChI=1S/C23H22N4O2/c28-14-21-17-8-11-27(23(29)20-13-24-9-10-25-20)22(17)18-12-16(6-7-19(18)26-21)15-4-2-1-3-5-15/h1-7,9-10,12-13,17,21-22,26,28H,8,11,14H2/t17-,21+,22-/m0/s1
InChIKeyZAROACMCMGCNBC-WTOYTKOKSA-N
MW386.46 g/mol
LogP3.13
Rot. Bonds3

About [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone

[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 54665562) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
PubChem CID54665562
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@@H]2CO
InChIInChI=1S/C23H22N4O2/c28-14-21-17-8-11-27(23(29)20-13-24-9-10-25-20)22(17)18-12-16(6-7-19(18)26-21)15-4-2-1-3-5-15/h1-7,9-10,12-13,17,21-22,26,28H,8,11,14H2/t17-,21+,22-/m0/s1
InChIKeyZAROACMCMGCNBC-WTOYTKOKSA-N
XLogP3.13
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone (CID 54665562) is [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@@H]2CO.
What is the InChIKey of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is ZAROACMCMGCNBC-WTOYTKOKSA-N. The full InChI is InChI=1S/C23H22N4O2/c28-14-21-17-8-11-27(23(29)20-13-24-9-10-25-20)22(17)18-12-16(6-7-19(18)26-21)15-4-2-1-3-5-15/h1-7,9-10,12-13,17,21-22,26,28H,8,11,14H2/t17-,21+,22-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 386.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 54665562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).